Information card for entry 2013733

Structure parameters

• Chemical name: 2,5-diphenylhydroquinone‒1-(4-methoxyphenyl)-3-phenyl-2-propen-1-one (1/2)
• Formula: C50 H42 O6
• Calculated formula: C50 H42 O6
• SMILES: Oc1cc(c(cc1c1ccccc1)O)c1ccccc1.COc1ccc(cc1)C(=O)/C=C/c1ccccc1.COc1ccc(cc1)C(=O)/C=C/c1ccccc1
• Title of publication: Inclusion compounds of 2,5-diphenylhydroquinone
• Authors of publication: Tali Lavy; Yana Sheynin; Moshe Kapon; Menahem Kaftory
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o50 - o53
• a: 10.322 ± 0.002 Å
• b: 11.051 ± 0.002 Å
• c: 18.041 ± 0.003 Å
• α: 83.11 ± 0.02°
• β: 75.54 ± 0.02°
• γ: 89.7 ± 0.02°
• Cell volume: 1977.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes